logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC01108807

 MMsINC code: MMs01761407
Type: Tautomer
Formula: C22H19FN4O3
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCCn2ccnc2)C(=O)C/1=O)c1ncccc1
InChI:   InChI=1/C22H19FN4O3/c23-16-7-5-15(6-8-16)20(28)18-19(17-4-1-2-9-25-17)27(22(30)21(18)29)12-3-11-26-13-10-24-14-26/h1-2,4-10,13-14,19,28H,3,11-12H2/b20-18-/t19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=105.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -3.5467  SlogP: 3.2911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208701  Sterimol/B1: 2.84155  Sterimol/B2: 4.6224  Sterimol/B3: 5.74814
  Sterimol/B4: 7.85377  Sterimol/L: 16.4818 
 
 Surface and Volume Properties
  Accessible surface: 638.386  Positive charged surface: 402.541  Negative charged surface: 235.845  Volume: 368.75
  Hydrophobic surface: 479.673  Hydrophilic surface: 158.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01761403
IBS-ZINC01108807